| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCNC(=O)CO/N=C/1\CC[C@@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C)C |
| Molar mass | 460.35392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52529 |
| Number of basis functions | 587 |
| Zero Point Vibrational Energy | 0.769302 |
| InChI | InChI=1/C27H46N3O3/c1-5-30(6-2)16-15-28-25(32)18-33-29-20-11-13-26(3)19(17-20)7-8-21-22-9-10-24(31)27(22,4)14-12-23(21)26/h17,21-24,30-31H,5-16,18H2,1-4H3,(H,28,32)/b29-20+/t21-,22+,23+,24-,26-,27+/m0/s1/f/h28H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1436.125111 |
| Input SMILES | CC[NH+](CCNC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2O)C)C)CC |
| Number of orbitals | 587 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H46N3O3/c1-5-30(6-2)16-15-28-25(32)18-33-29-20-11-13-26(3)19(17-20)7-8-21-22-9-10-24(31)27(22,4)14-12-23(21)26/h17,21-24,30-31H,5-16,18H2,1-4H3,(H,28,32)/b29-20+/t21-,22+,23+,24-,26-,27+/m0/s1 |
| Total Energy | -1436.092889 |
| Entropy | 3.357035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1436.091944 |
| Standard InChI Key | InChIKey=FMLTWVJJNHHGJT-VVYSCJQNSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCNC(=O)CO\N=C1/CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CCC2=C1 |
| SMILES | CC[NH](CCNC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2O)C)C)CC |
| Gibbs energy | -1436.192034 |
| Thermal correction to Energy | 0.801523 |
| Thermal correction to Enthalpy | 0.802468 |
| Thermal correction to Gibbs energy | 0.702378 |
