| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@@H](O1)C)C2(Cc3ccccc3C2)C(=O)NC[C@@H]4C5=C(CCC5)N=N4 |
| Molar mass | 394.23688 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25154 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.544989 |
| InChI | InChI=1/C23H30N4O2/c1-15-13-27(14-16(2)29-15)23(10-17-6-3-4-7-18(17)11-23)22(28)24-12-21-19-8-5-9-20(19)25-26-21/h3-4,6-7,15-16,21H,5,8-14H2,1-2H3,(H,24,28)/t15-,16+,21-/m1/s1/f/h24H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1255.361005 |
| Input SMILES | C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NC[C@H]1N=NC2=C1CCC2 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C23H30N4O2/c1-15-13-27(14-16(2)29-15)23(10-17-6-3-4-7-18(17)11-23)22(28)24-12-21-19-8-5-9-20(19)25-26-21/h3-4,6-7,15-16,21H,5,8-14H2,1-2H3,(H,24,28)/t15-,16+,21-/m1/s1 |
| Total Energy | -1255.336314 |
| Entropy | 2.803455D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1255.33537 |
| Standard InChI Key | InChIKey=WFPMLILRFJBIPV-VWKPWSFCSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@@H](C)O1)C2(C[C]3[CH][CH][CH][CH][C]3C2)C(=O)NC[C@H]4N=NC5=C4CCC5 |
| SMILES | C[C@@H]1O[C@H](C)C[N@@](C1)[C@@]1(C[C]2[C]([CH][CH][CH][CH]2)C1)C(=O)NC[C@H]1N=NC2=C1CCC2 |
| Gibbs energy | -1255.418955 |
| Thermal correction to Energy | 0.56968 |
| Thermal correction to Enthalpy | 0.570624 |
| Thermal correction to Gibbs energy | 0.487039 |
