| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](c1[nH]c2ccccc2n1)NC(=O)CN3C(=O)[C@]4(CCCc5c4cccc5)NC3=O |
| Molar mass | 445.21139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09236 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.532283 |
| InChI | InChI=1/C25H27N5O3/c1-15(2)21(22-26-18-11-5-6-12-19(18)27-22)28-20(31)14-30-23(32)25(29-24(30)33)13-7-9-16-8-3-4-10-17(16)25/h3-6,8,10-12,15,21H,7,9,13-14H2,1-2H3,(H,26,27)(H,28,31)(H,29,33)/t21-,25+/m0/s1/f/h26,28-29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1458.852664 |
| Input SMILES | O=C(CN1C(=O)N[C@]2(C1=O)CCCc1c2cccc1)N[C@H](c1nc2c([nH]1)cccc2)C(C)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C25H27N5O3/c1-15(2)21(22-26-18-11-5-6-12-19(18)27-22)28-20(31)14-30-23(32)25(29-24(30)33)13-7-9-16-8-3-4-10-17(16)25/h3-6,8,10-12,15,21H,7,9,13-14H2,1-2H3,(H,26,27)(H,28,31)(H,29,33)/t21-,25+/m0/s1 |
| Total Energy | -1458.825665 |
| Entropy | 2.963609D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1458.824721 |
| Standard InChI Key | InChIKey=YXGJBMKVSNJEMJ-SQJMNOBHSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)CN1C(=O)N[C@@]2(CCC[C]3[CH][CH][CH][CH][C]23)C1=O)[C]4[N][C]5[CH][CH][CH][CH][C]5N4 |
| SMILES | O=C(N[C@H]([C]1[N][C]2[C]([CH][CH][CH][CH]2)N1)C(C)C)CN1C(=O)N[C@]2(C1=O)CCC[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1458.913081 |
| Thermal correction to Energy | 0.559282 |
| Thermal correction to Enthalpy | 0.560227 |
| Thermal correction to Gibbs energy | 0.471867 |
