| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N(C[C@H]2C=c3cccc(c3=[NH+]C2=O)C)C(=O)c4ccc(cc4)[N+](=O)[O-] |
| Molar mass | 428.16103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.0983 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.460107 |
| InChI | InChI=1/C25H22N3O4/c1-16-5-3-8-22(13-16)27(25(30)18-9-11-21(12-10-18)28(31)32)15-20-14-19-7-4-6-17(2)23(19)26-24(20)29/h3-14,20H,15H2,1-2H3,(H,26,29)/t20-/m1/s1/f/h26H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1421.532133 |
| Input SMILES | Cc1cccc(c1)N(C(=O)c1ccc(cc1)[N+](=O)[O-])C[C@H]1C=c2cccc(c2=[NH+]C1=O)C |
| Number of orbitals | 524 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H22N3O4/c1-16-5-3-8-22(13-16)27(25(30)18-9-11-21(12-10-18)28(31)32)15-20-14-19-7-4-6-17(2)23(19)26-24(20)29/h3-14,20H,15H2,1-2H3,(H,26,29)/t20-/m1/s1 |
| Total Energy | -1421.505908 |
| Entropy | 2.972497D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1421.504964 |
| Standard InChI Key | InChIKey=VEZLCZSNJXKILJ-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N(C[C@H]2C=C3C=C[CH][C](C)[C]3NC2=O)C(=O)[C]4[CH][CH][C]([CH][CH]4)N([O])[O] |
| SMILES | O=C1N[C]2[C]([CH][CH]=[CH][C]2=C[C@@H]1CN(C(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[C]1[CH][CH][CH][C]([CH]1)C)C |
| Gibbs energy | -1421.593589 |
| Thermal correction to Energy | 0.486332 |
| Thermal correction to Enthalpy | 0.487276 |
| Thermal correction to Gibbs energy | 0.398651 |
