| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH2+][C@@H]4CONC4=O)C |
| Molar mass | 335.19708 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.56367 |
| Number of basis functions | 414 |
| Zero Point Vibrational Energy | 0.481211 |
| InChI | InChI=1/C18H27N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15H,3-5,7-9,19H2,1-2H3,(H,20,21)/t10-,11+,12-,14+,15+,18+/m0/s1/f/h20H |
| Number of occupied orbitals | 90 |
| Energy at 0K | -1104.955253 |
| Input SMILES | O=C1O[C@H]2[C@@H]([C@@H]1C[NH2+][C@@H]1CONC1=O)C=C1[C@](C2)(C)CCC[C@@H]1C |
| Number of orbitals | 414 |
| Number of virtual orbitals | 324 |
| Standard InChI | InChI=1S/C18H27N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15H,3-5,7-9,19H2,1-2H3,(H,20,21)/t10-,11+,12-,14+,15+,18+/m0/s1 |
| Total Energy | -1104.934664 |
| Entropy | 2.423847D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1104.93372 |
| Standard InChI Key | InChIKey=YMJUOKQXTIAXPD-RTSZMQGOSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2][C@@H]4CONC4=O)[C@H]3C=C12 |
| SMILES | O=C1O[C@H]2[C@@H]([C@@H]1C[NH2][C@@H]1CONC1=O)C=C1[C@](C2)(C)CCC[C@@H]1C |
| Gibbs energy | -1105.005987 |
| Thermal correction to Energy | 0.5018 |
| Thermal correction to Enthalpy | 0.502744 |
| Thermal correction to Gibbs energy | 0.430477 |
