| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccnc1Nc2c(c(ncn2)N3CC[NH+](CC3)Cc4ccc5c(c4)OCO5)[N+](=O)[O-] |
| Molar mass | 450.18898 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06813 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.498443 |
| InChI | InChI=1/C22H24N7O4/c1-15-3-2-6-23-20(15)26-21-19(29(30)31)22(25-13-24-21)28-9-7-27(8-10-28)12-16-4-5-17-18(11-16)33-14-32-17/h2-6,11,13,27H,7-10,12,14H2,1H3,(H,23,24,25,26)/f/h26H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1526.837305 |
| Input SMILES | [O-][N+](=O)c1c(ncnc1N1CC[NH+](CC1)Cc1ccc2c(c1)OCO2)Nc1ncccc1C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C22H24N7O4/c1-15-3-2-6-23-20(15)26-21-19(29(30)31)22(25-13-24-21)28-9-7-27(8-10-28)12-16-4-5-17-18(11-16)33-14-32-17/h2-6,11,13,27H,7-10,12,14H2,1H3,(H,23,24,25,26) |
| Total Energy | -1526.81126 |
| Entropy | 2.943451D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1526.810316 |
| Standard InChI Key | InChIKey=PJGNQGZOWMGNJZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][N][C]1N[C]2[N][CH][N][C]([C]2N([O])[O])N3CC[NH](CC3)C[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | [O][N]([O])[C]1[C]([N][CH][N][C]1[N@@]1CC[NH](CC1)C[C]1[CH][CH][C]2[C]([CH]1)OCO2)[NH][C]1[N][CH][CH][CH][C]1C |
| Gibbs energy | -1526.898075 |
| Thermal correction to Energy | 0.524488 |
| Thermal correction to Enthalpy | 0.525432 |
| Thermal correction to Gibbs energy | 0.437674 |
