| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC(CC1)[NH2+]Cc2c3ccc(cc3n(c2C(=O)[O-])Cc4ccc(cc4)C=C)OC |
| Molar mass | 432.24129 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47031 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.58646 |
| InChI | InChI=1/C27H32N2O3/c1-4-19-7-9-20(10-8-19)17-29-25-15-22(32-3)13-14-23(25)24(26(29)27(30)31)16-28-21-11-5-18(2)6-12-21/h4,7-10,13-15,18,21H,1,5-6,11-12,16-17,28H2,2-3H3/t18-,21- |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1373.960845 |
| Input SMILES | COc1ccc2c(c1)n(Cc1ccc(cc1)C=C)c(c2C[NH2+]C1CCC(CC1)C)C(=O)[O-] |
| Number of orbitals | 544 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C27H32N2O3/c1-4-19-7-9-20(10-8-19)17-29-25-15-22(32-3)13-14-23(25)24(26(29)27(30)31)16-28-21-11-5-18(2)6-12-21/h4,7-10,13-15,18,21H,1,5-6,11-12,16-17,28H2,2-3H3/t18-,21- |
| Total Energy | -1373.932919 |
| Entropy | 3.039644D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1373.931975 |
| Standard InChI Key | InChIKey=NXKRWDDONCYNKL-XGAFWQRZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)N(C[C]3[CH][CH][C]([CH][CH]3)C=C)C(=C2C[NH2][C@@H]4CC[C@@H](C)CC4)C([O])=O |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)N(C[C]1[CH][CH][C]([CH][CH]1)C=C)C(=[C]2C[NH2][C@@H]1CC[C@H](CC1)C)[C]([O])=O |
| Gibbs energy | -1374.022602 |
| Thermal correction to Energy | 0.614386 |
| Thermal correction to Enthalpy | 0.61533 |
| Thermal correction to Gibbs energy | 0.524703 |
