| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n[nH]1)C)CCN(C)C(=O)C[C@@H]2C(=O)NCC[NH+]2Cc3cccc(c3OC)OC |
| Molar mass | 444.26108 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02515 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.611042 |
| InChI | InChI=1/C23H34N5O4/c1-15-18(16(2)26-25-15)9-11-27(3)21(29)13-19-23(30)24-10-12-28(19)14-17-7-6-8-20(31-4)22(17)32-5/h6-8,19,28H,9-14H2,1-5H3,(H,24,30)(H,25,26)/t19-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1461.654503 |
| Input SMILES | COc1cccc(c1OC)C[NH+]1CCNC(=O)[C@H]1CC(=O)N(CCc1c(C)n[nH]c1C)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H34N5O4/c1-15-18(16(2)26-25-15)9-11-27(3)21(29)13-19-23(30)24-10-12-28(19)14-17-7-6-8-20(31-4)22(17)32-5/h6-8,19,28H,9-14H2,1-5H3,(H,24,30)(H,25,26)/t19-/m1/s1 |
| Total Energy | -1461.623084 |
| Entropy | 3.371491D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1461.62214 |
| Standard InChI Key | InChIKey=GOZAIWKWKOLPAC-LJQANCHMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C](C[NH]2CCNC(=O)[C@H]2C[C]([O])N(C)CC[C]3[C](C)[N]N[C]3C)[C]1OC |
| SMILES | CO[C]1[C]([CH][CH][CH][C]1OC)C[NH]1CCNC(=O)[C@H]1C[C]([N](CC[C]1[C](C)[NH][N][C]1C)C)[O] |
| Gibbs energy | -1461.722661 |
| Thermal correction to Energy | 0.642461 |
| Thermal correction to Enthalpy | 0.643405 |
| Thermal correction to Gibbs energy | 0.542884 |
