| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1C[NH+](Cc3cc(=O)n4c([nH]3)ccn4)C5CCCCC5)OCO2 |
| Molar mass | 383.20832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.7639 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.507102 |
| InChI | InChI=1/C21H27N4O3/c26-21-11-16(23-20-8-9-22-25(20)21)13-24(17-4-2-1-3-5-17)12-15-6-7-18-19(10-15)28-14-27-18/h6-11,17,22,24-25H,1-5,12-14H2,(H,23,26)/f/h23H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1252.43268 |
| Input SMILES | O=c1cc([nH]c2n1ncc2)C[NH+](C1CCCCC1)Cc1ccc2c(c1)OCO2 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C21H27N4O3/c26-21-11-16(23-20-8-9-22-25(20)21)13-24(17-4-2-1-3-5-17)12-15-6-7-18-19(10-15)28-14-27-18/h6-11,17,22,24-25H,1-5,12-14H2,(H,23,26) |
| Total Energy | -1252.410052 |
| Entropy | 2.642328D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1252.409108 |
| Standard InChI Key | InChIKey=KLBUKJBHCVQFNU-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1[CH][C](C[NH](C[C]2[CH][CH][C]3OCO[C]3[CH]2)C4CCCCC4)N[C]5C=CN[NH]15 |
| SMILES | O=[C]1[CH][C]([NH][C]2[CH]=CN[NH]12)C[NH](C1CCCCC1)C[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1252.487889 |
| Thermal correction to Energy | 0.529729 |
| Thermal correction to Enthalpy | 0.530674 |
| Thermal correction to Gibbs energy | 0.451892 |
