| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2ccc(cc2nc1C[NH+]3CCC(CC3)C)NC(=O)c4ccccc4[N+](=O)[O-] |
| Molar mass | 436.23487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58977 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.564555 |
| InChI | InChI=1/C24H30N5O3/c1-3-12-28-22-9-8-18(25-24(30)19-6-4-5-7-21(19)29(31)32)15-20(22)26-23(28)16-27-13-10-17(2)11-14-27/h4-9,15,17,27H,3,10-14,16H2,1-2H3,(H,25,30)/f/h25H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1422.307979 |
| Input SMILES | CCCn1c(C[NH+]2CCC(CC2)C)nc2c1ccc(c2)NC(=O)c1ccccc1[N+](=O)[O-] |
| Number of orbitals | 540 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H30N5O3/c1-3-12-28-22-9-8-18(25-24(30)19-6-4-5-7-21(19)29(31)32)15-20(22)26-23(28)16-27-13-10-17(2)11-14-27/h4-9,15,17,27H,3,10-14,16H2,1-2H3,(H,25,30) |
| Total Energy | -1422.280243 |
| Entropy | 3.094416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1422.279299 |
| Standard InChI Key | InChIKey=KWAVHEZWGUUMEY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1C[NH]3CCC(C)CC3)NC(=O)[C]4[CH][CH][CH][CH][C]4N([O])[O] |
| SMILES | CCC[N]1[C]([N][C]2[C]1[CH][CH][C]([CH]2)NC(=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C[NH]1CC[C@H](CC1)C |
| Gibbs energy | -1422.371559 |
| Thermal correction to Energy | 0.592291 |
| Thermal correction to Enthalpy | 0.593235 |
| Thermal correction to Gibbs energy | 0.500975 |
