| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])C(=O)NCC[NH+]2CCN(CC2)c3nc(ns3)Cc4ccc(cc4)Cl |
| Molar mass | 487.13191 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7201 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.490972 |
| InChI | InChI=1/C22H24ClN6O3S/c23-18-6-4-16(5-7-18)14-20-25-22(33-26-20)28-12-10-27(11-13-28)9-8-24-21(30)17-2-1-3-19(15-17)29(31)32/h1-7,15,27H,8-14H2,(H,24,30)/f/h24H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2254.549527 |
| Input SMILES | Clc1ccc(cc1)Cc1nsc(n1)N1CC[NH+](CC1)CCNC(=O)c1cccc(c1)[N+](=O)[O-] |
| Number of orbitals | 551 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H24ClN6O3S/c23-18-6-4-16(5-7-18)14-20-25-22(33-26-20)28-12-10-27(11-13-28)9-8-24-21(30)17-2-1-3-19(15-17)29(31)32/h1-7,15,27H,8-14H2,(H,24,30) |
| Total Energy | -2254.521839 |
| Entropy | 3.183230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2254.520895 |
| Standard InChI Key | InChIKey=DNLPBODKUXAGEJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)C(=O)NCC[NH]2CCN(CC2)[C]3[N]C(=NS3)C[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C[C]1=NS[C]([N]1)[N@@]1CC[NH](CC1)CCNC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -2254.615803 |
| Thermal correction to Energy | 0.518659 |
| Thermal correction to Enthalpy | 0.519603 |
| Thermal correction to Gibbs energy | 0.424695 |
