| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]=c1c2ccccc2oc(c1NC(=O)Nc3ccc(cc3[N+](=O)[O-])C)O |
| Molar mass | 397.2451 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.05265 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.577501 |
| InChI | InChI=1/C19H33N4O5/c1-3-20-16-12-6-4-5-7-15(12)28-18(24)17(16)22-19(25)21-13-9-8-11(2)10-14(13)23(26)27/h11-15,17-18,20,24H,3-10H2,1-2H3,(H2,21,22,25)/t11-,12+,13-,14+,15+,17-,18-/m0/s1/f/h21-22H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1329.996164 |
| Input SMILES | CC[NH+]=c1c(NC(=O)Nc2ccc(cc2[N+](=O)[O-])C)c(O)oc2c1cccc2 |
| Number of orbitals | 486 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C19H33N4O5/c1-3-20-16-12-6-4-5-7-15(12)28-18(24)17(16)22-19(25)21-13-9-8-11(2)10-14(13)23(26)27/h11-15,17-18,20,24H,3-10H2,1-2H3,(H2,21,22,25)/t11-,12+,13-,14+,15+,17-,18-/m0/s1 |
| Total Energy | -1329.970146 |
| Entropy | 2.815462D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1329.969202 |
| Standard InChI Key | InChIKey=SOOYBJCRRQPMSS-NSUVBKQESA-N |
| Final Isomeric SMILES | CCN[C]1[C@@H]2CCCC[C@H]2O[C@H](O)[C@H]1NC(=O)N[C@H]3CC[C@H](C)C[C@H]3N([O])[O] |
| SMILES | CC[NH][C]1[C@H](NC(=O)N[C@H]2CC[C@@H](C[C@H]2[N]([O])[O])C)[C@@H](O)O[C@H]2[C@H]1CCCC2 |
| Gibbs energy | -1330.053145 |
| Thermal correction to Energy | 0.603519 |
| Thermal correction to Enthalpy | 0.604463 |
| Thermal correction to Gibbs energy | 0.52052 |
