| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)[C@H](C)[NH2+][C@H](c3ccc(cc3)C4CCCCC4)C(C)C |
| Molar mass | 489.32295 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10488 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.722922 |
| InChI | InChI=1/C30H41N4O2/c1-20(2)27(25-18-16-24(17-19-25)23-12-8-6-9-13-23)31-21(3)29(35)32-28-22(4)33(5)34(30(28)36)26-14-10-7-11-15-26/h7,10-11,14-21,23,27H,6,8-9,12-13,31H2,1-5H3,(H,32,35)/t21-,27-/m0/s1/f/h32H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1526.551027 |
| Input SMILES | O=C([C@@H]([NH2+][C@H](c1ccc(cc1)C1CCCCC1)C(C)C)C)Nc1c(C)n(n(c1=O)c1ccccc1)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C30H41N4O2/c1-20(2)27(25-18-16-24(17-19-25)23-12-8-6-9-13-23)31-21(3)29(35)32-28-22(4)33(5)34(30(28)36)26-14-10-7-11-15-26/h7,10-11,14-21,23,27H,6,8-9,12-13,31H2,1-5H3,(H,32,35)/t21-,27-/m0/s1 |
| Total Energy | -1526.517343 |
| Entropy | 3.539930D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1526.516399 |
| Standard InChI Key | InChIKey=RLPXYAOBOYPIPC-IDISGSTGSA-N |
| Final Isomeric SMILES | CC(C)[C@H]([NH2][C@@H](C)C(=O)NC1=C(C)N(C)N([C]2[CH][CH][CH][CH][CH]2)C1=O)[C]3[CH][CH][C]([CH][CH]3)C4CCCCC4 |
| SMILES | O=C([C@@H]([NH2][C@H]([C]1[CH][CH][C]([CH][CH]1)C1CCCCC1)C(C)C)C)Nc1c(C)n(n(c1=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1526.621942 |
| Thermal correction to Energy | 0.756606 |
| Thermal correction to Enthalpy | 0.757551 |
| Thermal correction to Gibbs energy | 0.652007 |
