| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccc3c(c2)OCCO3)C)C(=O)NC[C@H]4CC[NH+](C4)C(C)C |
| Molar mass | 398.24437 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00556 |
| Number of basis functions | 499 |
| Zero Point Vibrational Energy | 0.570574 |
| InChI | InChI=1/C23H32N3O3/c1-15(2)25-8-7-18(14-25)13-24-23(27)20-11-16(3)26(17(20)4)19-5-6-21-22(12-19)29-10-9-28-21/h5-6,11-12,15,18,25H,7-10,13-14H2,1-4H3,(H,24,27)/t18-/m1/s1/f/h24H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1276.78927 |
| Input SMILES | O=C(c1cc(n(c1C)c1ccc2c(c1)OCCO2)C)NC[C@H]1CC[NH+](C1)C(C)C |
| Number of orbitals | 499 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C23H32N3O3/c1-15(2)25-8-7-18(14-25)13-24-23(27)20-11-16(3)26(17(20)4)19-5-6-21-22(12-19)29-10-9-28-21/h5-6,11-12,15,18,25H,7-10,13-14H2,1-4H3,(H,24,27)/t18-/m1/s1 |
| Total Energy | -1276.762884 |
| Entropy | 2.917458D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1276.76194 |
| Standard InChI Key | InChIKey=SYVMZYMAXVZROC-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1[C]2[CH][CH][C]3OCCO[C]3[CH]2)C(=O)NC[C@H]4CC[NH](C4)C(C)C |
| SMILES | CC([NH]1CC[C@@H](C1)CNC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)C)C |
| Gibbs energy | -1276.848924 |
| Thermal correction to Energy | 0.59696 |
| Thermal correction to Enthalpy | 0.597905 |
| Thermal correction to Gibbs energy | 0.51092 |
