| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)Cc2c(nnn2c3c(non3)N)C(=O)N/N=C/[C@H](C)c4ccccc4 |
| Molar mass | 438.2366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60255 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.53924 |
| InChI | InChI=1/C21H28N9O2/c1-14-8-10-29(11-9-14)13-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-12-15(2)16-6-4-3-5-7-16/h3-7,12,14-15,29H,8-11,13H2,1-2H3,(H2,22,26)(H,25,31)/b23-12+/t15-/m0/s1/f/h25H,22H2 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1450.412951 |
| Input SMILES | CC1CC[NH+](CC1)Cc1c(nnn1c1nonc1N)C(=O)N/N=C/[C@@H](c1ccccc1)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C21H28N9O2/c1-14-8-10-29(11-9-14)13-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-12-15(2)16-6-4-3-5-7-16/h3-7,12,14-15,29H,8-11,13H2,1-2H3,(H2,22,26)(H,25,31)/b23-12+/t15-/m0/s1 |
| Total Energy | -1450.385265 |
| Entropy | 3.074426D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1450.384321 |
| Standard InChI Key | InChIKey=ZMXFSLZSIWKWQG-GIEPYWIESA-N |
| Final Isomeric SMILES | C[C@@H]1CC[NH](CC1)C[C]2[C]([N][N]N2[C]3[N]O[N][C]3N)[C]([O])N/N=C/[C@H](C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C@H]([C]1[CH][CH][CH][CH][CH]1)/C=N/[NH][C]([O])[C]1[N][N][N@]([C]1C[NH]1CC[C@H](CC1)C)[C]1[N]O[N][C]1N |
| Gibbs energy | -1450.475985 |
| Thermal correction to Energy | 0.566926 |
| Thermal correction to Enthalpy | 0.56787 |
| Thermal correction to Gibbs energy | 0.476206 |
