| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2c(c(n(n2)c3ccccc3)N)NC(=O)N4CC[NH+](CC4)C5CCCC5 |
| Molar mass | 431.25593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.58216 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.582669 |
| InChI | InChI=1/C25H31N6O/c26-24-23(27-25(32)30-17-15-29(16-18-30)20-11-7-8-12-20)22(19-9-3-1-4-10-19)28-31(24)21-13-5-2-6-14-21/h1-6,9-10,13-14,20,29H,7-8,11-12,15-18,26H2,(H,27,32)/f/h27H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1365.542886 |
| Input SMILES | O=C(N1CC[NH+](CC1)C1CCCC1)Nc1c(nn(c1N)c1ccccc1)c1ccccc1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H31N6O/c26-24-23(27-25(32)30-17-15-29(16-18-30)20-11-7-8-12-20)22(19-9-3-1-4-10-19)28-31(24)21-13-5-2-6-14-21/h1-6,9-10,13-14,20,29H,7-8,11-12,15-18,26H2,(H,27,32) |
| Total Energy | -1365.516398 |
| Entropy | 2.986416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1365.515454 |
| Standard InChI Key | InChIKey=KGNBQASEAXEYEJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[C](NC(=O)N2CC[NH](CC2)C3CCCC3)[C]([N]N1[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N1CC[N@H](CC1)C1CCCC1)N[C]1[C]([N][N@@]([C]1N)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1365.604494 |
| Thermal correction to Energy | 0.609157 |
| Thermal correction to Enthalpy | 0.610102 |
| Thermal correction to Gibbs energy | 0.521061 |
