| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c3nnnn3Cc4ccccc4)[NH+]5CCCCCC5 |
| Molar mass | 443.25593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05425 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.587763 |
| InChI | InChI=1/C26H31N6O/c1-2-19-12-13-23-21(16-19)17-22(26(33)27-23)24(31-14-8-3-4-9-15-31)25-28-29-30-32(25)18-20-10-6-5-7-11-20/h5-7,10-13,16-17,24,31H,2-4,8-9,14-15,18H2,1H3,(H,27,33)/t24-/m1/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1403.385776 |
| Input SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCCCCC1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C26H31N6O/c1-2-19-12-13-23-21(16-19)17-22(26(33)27-23)24(31-14-8-3-4-9-15-31)25-28-29-30-32(25)18-20-10-6-5-7-11-20/h5-7,10-13,16-17,24,31H,2-4,8-9,14-15,18H2,1H3,(H,27,33)/t24-/m1/s1 |
| Total Energy | -1403.358908 |
| Entropy | 2.947979D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1403.357964 |
| Standard InChI Key | InChIKey=HLUBZVXPCPQKOU-XMMPIXPASA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2N[C]([O])C(=C[C]2[CH]1)[C@H]([C]3[N][N][N]N3C[C]4[CH][CH][CH][CH][CH]4)[NH]5CCCCCC5 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)[CH]=C([C]([O])N2)[C@H]([C]1[N][N][N][N]1C[C]1[CH][CH][CH][CH][CH]1)[NH]1CCCCCC1 |
| Gibbs energy | -1403.445858 |
| Thermal correction to Energy | 0.61463 |
| Thermal correction to Enthalpy | 0.615574 |
| Thermal correction to Gibbs energy | 0.527681 |
