| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN(CC1)[C@@H](CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)c4ccc5c(c4)CCN5C |
| Molar mass | 512.26954 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8167 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.687573 |
| InChI | InChI=1/C27H38N5O3S/c1-29-15-17-31(18-16-29)26(22-7-10-25-23(19-22)11-14-30(25)2)20-28-27(33)21-5-8-24(9-6-21)36(34,35)32-12-3-4-13-32/h5-10,19,26,29H,3-4,11-18,20H2,1-2H3,(H,28,33)/t26-/m0/s1/f/h28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1937.964914 |
| Input SMILES | C[NH+]1CCN(CC1)[C@H](c1ccc2c(c1)CCN2C)CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C27H38N5O3S/c1-29-15-17-31(18-16-29)26(22-7-10-25-23(19-22)11-14-30(25)2)20-28-27(33)21-5-8-24(9-6-21)36(34,35)32-12-3-4-13-32/h5-10,19,26,29H,3-4,11-18,20H2,1-2H3,(H,28,33)/t26-/m0/s1 |
| Total Energy | -1937.932909 |
| Entropy | 3.397652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.931965 |
| Standard InChI Key | InChIKey=LGHBCJULPCETIL-SANMLTNESA-N |
| Final Isomeric SMILES | CN1CC[C]2[CH][C]([CH][CH][C]12)[C@H](CNC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCC4)N5CC[NH](C)CC5 |
| SMILES | C[NH]1CCN(CC1)[C@H]([C]1[CH][CH][C]2[C]([CH]1)CCN2C)CNC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1 |
| Gibbs energy | -1938.033266 |
| Thermal correction to Energy | 0.719578 |
| Thermal correction to Enthalpy | 0.720523 |
| Thermal correction to Gibbs energy | 0.619221 |
