| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1C[NH+]2C[C@H]3C[C@@H](C2)c4cccc(=O)n4C3)[C@@H]5c6c(c7ccccc7[nH]6)CCN5 |
| Molar mass | 481.26035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14867 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.635649 |
| InChI | InChI=1/C30H33N4O2/c1-36-27-10-9-20(29-30-24(11-12-31-29)23-5-2-3-6-25(23)32-30)14-22(27)18-33-15-19-13-21(17-33)26-7-4-8-28(35)34(26)16-19/h2-10,14,19,21,29,31-33H,11-13,15-18H2,1H3/t19-,21+,29-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1521.971587 |
| Input SMILES | COc1ccc(cc1C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)[C@H]1NCCc2c1[nH]c1c2cccc1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H33N4O2/c1-36-27-10-9-20(29-30-24(11-12-31-29)23-5-2-3-6-25(23)32-30)14-22(27)18-33-15-19-13-21(17-33)26-7-4-8-28(35)34(26)16-19/h2-10,14,19,21,29,31-33H,11-13,15-18H2,1H3/t19-,21+,29-/m1/s1 |
| Total Energy | -1521.944109 |
| Entropy | 2.970787D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.943165 |
| Standard InChI Key | InChIKey=FOMCEVZJNMHWLL-GZGBDJLISA-N |
| Final Isomeric SMILES | COc1ccc(cc1C[NH]2C[C@H]3C[C@@H](C2)C4=CC=CC(=O)N4C3)[C@H]5NCCc6c5[nH]c7ccccc67 |
| SMILES | COc1ccc(cc1C[NH]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)[C@H]1NCCc2c1[nH]c1c2cccc1 |
| Gibbs energy | -1522.031739 |
| Thermal correction to Energy | 0.663127 |
| Thermal correction to Enthalpy | 0.664071 |
| Thermal correction to Gibbs energy | 0.575497 |
