| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)[C@@]3([C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5)C(=O)N2 |
| Molar mass | 446.19541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35712 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.517943 |
| InChI | InChI=1/C25H26N4O4/c1-2-14-8-9-17-16(12-14)25(24(33)27-17)21-20(18(28-25)13-19(26)30)22(31)29(23(21)32)11-10-15-6-4-3-5-7-15/h3-9,12,18,20-21,28H,2,10-11,13H2,1H3,(H2,26,30)(H,27,33)/t18-,20-,21+,25-/m1/s1/f/h27H,26H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1478.678726 |
| Input SMILES | CCc1ccc2c(c1)[C@]1(N[C@@H]([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)CC(=O)N)C(=O)N2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H26N4O4/c1-2-14-8-9-17-16(12-14)25(24(33)27-17)21-20(18(28-25)13-19(26)30)22(31)29(23(21)32)11-10-15-6-4-3-5-7-15/h3-9,12,18,20-21,28H,2,10-11,13H2,1H3,(H2,26,30)(H,27,33)/t18-,20-,21+,25-/m1/s1 |
| Total Energy | -1478.650897 |
| Entropy | 3.079524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1478.649953 |
| Standard InChI Key | InChIKey=QYGAWXRFFNIKCQ-MASGSYHESA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2NC(=O)[C@@]3(N[C@H](CC(N)=O)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O)[C]2[CH]1 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)[C@]1(N[C@@H]([C@@H]3[C@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)CC(=O)N)C(=O)N2 |
| Gibbs energy | -1478.741769 |
| Thermal correction to Energy | 0.545772 |
| Thermal correction to Enthalpy | 0.546716 |
| Thermal correction to Gibbs energy | 0.4549 |
