| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1Cl)nc(n3c2nnc3C4CCCCC4)N5CCC[NH+](CC5)Cc6ccsc6 |
| Molar mass | 481.19412 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47657 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.570957 |
| InChI | InChI=1/C25H30ClN6S/c26-20-7-8-21-22(15-20)27-25(32-23(28-29-24(21)32)19-5-2-1-3-6-19)31-11-4-10-30(12-13-31)16-18-9-14-33-17-18/h7-9,14-15,17,19,30H,1-6,10-13,16H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2147.062306 |
| Input SMILES | Clc1ccc2c(c1)nc(n1c2nnc1C1CCCCC1)N1CCC[NH+](CC1)Cc1ccsc1 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30ClN6S/c26-20-7-8-21-22(15-20)27-25(32-23(28-29-24(21)32)19-5-2-1-3-6-19)31-11-4-10-30(12-13-31)16-18-9-14-33-17-18/h7-9,14-15,17,19,30H,1-6,10-13,16H2 |
| Total Energy | -2147.035888 |
| Entropy | 2.942546D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2147.034944 |
| Standard InChI Key | InChIKey=LGPUXTHIMFVTSW-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]2[C]([CH]1)N=C(N3CCC[NH](CC3)Cc4cscc4)N5[C]2[N]N=C5C6CCCCC6 |
| SMILES | Cl[C]1[CH][CH][C]2[C]([CH]1)N=C(N1[C]2[N][N]=C1C1CCCCC1)N1CCC[NH](CC1)C[C]1[CH]=[CH][S][CH]=1 |
| Gibbs energy | -2147.122676 |
| Thermal correction to Energy | 0.597375 |
| Thermal correction to Enthalpy | 0.598319 |
| Thermal correction to Gibbs energy | 0.510587 |
