| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](c1nnnn1C[C@@H]2CCCO2)[NH+](Cc3cc4cc(ccc4[nH]c3=O)OC)C5CCCCC5 |
| Molar mass | 495.30836 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59058 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.703185 |
| InChI | InChI=1/C27H39N6O3/c1-18(2)25(26-29-30-31-33(26)17-23-10-7-13-36-23)32(21-8-5-4-6-9-21)16-20-14-19-15-22(35-3)11-12-24(19)28-27(20)34/h11-12,14-15,18,21,23,25,32H,4-10,13,16-17H2,1-3H3,(H,28,34)/t23-,25+/m0/s1/f/h28H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1595.493759 |
| Input SMILES | COc1ccc2c(c1)cc(c(=O)[nH]2)C[NH+]([C@@H](c1nnnn1C[C@@H]1CCCO1)C(C)C)C1CCCCC1 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C27H39N6O3/c1-18(2)25(26-29-30-31-33(26)17-23-10-7-13-36-23)32(21-8-5-4-6-9-21)16-20-14-19-15-22(35-3)11-12-24(19)28-27(20)34/h11-12,14-15,18,21,23,25,32H,4-10,13,16-17H2,1-3H3,(H,28,34)/t23-,25+/m0/s1 |
| Total Energy | -1595.461803 |
| Entropy | 3.335402D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.460859 |
| Standard InChI Key | InChIKey=BALFHIMPKRVYQM-UKILVPOCSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2NC(=O)C(=C[C]2[CH]1)C[NH](C3CCCCC3)[C@@H]([C]4[N][N][N]N4C[C@@H]5CCCO5)C(C)C |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)[CH]=C(C(=O)N2)C[NH]([C@@H]([C]1[N][N][N][N]1C[C@@H]1CCCO1)C(C)C)C1CCCCC1 |
| Gibbs energy | -1595.560304 |
| Thermal correction to Energy | 0.735141 |
| Thermal correction to Enthalpy | 0.736085 |
| Thermal correction to Gibbs energy | 0.63664 |
