| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC(C2)NC(=O)[C@H]3CC=CC[C@H]3C(=O)N4CCN(CC4)c5cccc[nH+]5 |
| Molar mass | 431.2447 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.02241 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.582933 |
| InChI | InChI=1/C26H31N4O2/c31-25(28-21-17-19-7-1-2-8-20(19)18-21)22-9-3-4-10-23(22)26(32)30-15-13-29(14-16-30)24-11-5-6-12-27-24/h1-8,11-12,21-23,27H,9-10,13-18H2,(H,28,31)/t22-,23+/m0/s1/f/h28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1369.412824 |
| Input SMILES | O=C([C@H]1CC=CC[C@H]1C(=O)N1CCN(CC1)c1cccc[nH+]1)NC1Cc2c(C1)cccc2 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C26H31N4O2/c31-25(28-21-17-19-7-1-2-8-20(19)18-21)22-9-3-4-10-23(22)26(32)30-15-13-29(14-16-30)24-11-5-6-12-27-24/h1-8,11-12,21-23,27H,9-10,13-18H2,(H,28,31)/t22-,23+/m0/s1 |
| Total Energy | -1369.387106 |
| Entropy | 2.949623D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1369.386161 |
| Standard InChI Key | InChIKey=LKABSGZHDZTMIS-XZOQPEGZSA-N |
| Final Isomeric SMILES | O=C(NC1C[C]2[CH][CH][CH][CH][C]2C1)[C@H]3CC=CC[C@H]3C(=O)N4CCN(CC4)[C]5NC=CC=C5 |
| SMILES | O=C([C@@H]1CC=CC[C@@H]1[C]([NH][C@@H]1C[C]2[C]([CH][CH][CH][CH]2)C1)=O)N1CC[N@@]([C]2[CH]=[CH][CH]=CN2)CC1 |
| Gibbs energy | -1369.474104 |
| Thermal correction to Energy | 0.608651 |
| Thermal correction to Enthalpy | 0.609595 |
| Thermal correction to Gibbs energy | 0.521653 |
