| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2cc(c(=O)[nH]c2c1)C[NH+](C[C@H]3CCCO3)[C@@H](c4nnnn4C5CCCCC5)C(C)C)C |
| Molar mass | 493.3291 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29371 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.726953 |
| InChI | InChI=1/C28H41N6O2/c1-18(2)26(27-30-31-32-34(27)22-9-6-5-7-10-22)33(17-23-11-8-12-36-23)16-21-15-24-20(4)13-19(3)14-25(24)29-28(21)35/h13-15,18,22-23,26,33H,5-12,16-17H2,1-4H3,(H,29,35)/t23-,26-/m1/s1/f/h29H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1559.685105 |
| Input SMILES | CC([C@H](c1nnnn1C1CCCCC1)[NH+](Cc1cc2c(C)cc(cc2[nH]c1=O)C)C[C@H]1CCCO1)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 489 |
| Standard InChI | InChI=1S/C28H41N6O2/c1-18(2)26(27-30-31-32-34(27)22-9-6-5-7-10-22)33(17-23-11-8-12-36-23)16-21-15-24-20(4)13-19(3)14-25(24)29-28(21)35/h13-15,18,22-23,26,33H,5-12,16-17H2,1-4H3,(H,29,35)/t23-,26-/m1/s1 |
| Total Energy | -1559.652427 |
| Entropy | 3.367869D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1559.651483 |
| Standard InChI Key | InChIKey=MCOSCEXRLAYWLI-ZEQKJWHPSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]2C=C(C[NH](C[C@H]3CCCO3)[C@@H]([C]4[N][N][N]N4C5CCCCC5)C(C)C)[C]([O])N[C]2[CH]1 |
| SMILES | C[C]1[CH][C]([C]2[C]([CH]1)N[C]([O])C(=[CH]2)C[NH]([C@@H]([C]1[N][N][N][N@]1C1CCCCC1)C(C)C)C[C@H]1CCCO1)C |
| Gibbs energy | -1559.751896 |
| Thermal correction to Energy | 0.759631 |
| Thermal correction to Enthalpy | 0.760575 |
| Thermal correction to Gibbs energy | 0.660162 |
