| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)Cl)C)C(=O)c3ccnn3C(C)C |
| Molar mass | 434.17814 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70378 |
| Number of basis functions | 501 |
| Zero Point Vibrational Energy | 0.523444 |
| InChI | InChI=1/C21H29ClN5OS/c1-6-25(7-2)12-13-26(20(28)17-10-11-23-27(17)14(3)4)21-24-19-15(5)16(22)8-9-18(19)29-21/h8-11,14,25H,6-7,12-13H2,1-5H3 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2015.494737 |
| Input SMILES | CC[NH+](CCN(C(=O)c1ccnn1C(C)C)c1sc2c(n1)c(C)c(cc2)Cl)CC |
| Number of orbitals | 501 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C21H29ClN5OS/c1-6-25(7-2)12-13-26(20(28)17-10-11-23-27(17)14(3)4)21-24-19-15(5)16(22)8-9-18(19)29-21/h8-11,14,25H,6-7,12-13H2,1-5H3 |
| Total Energy | -2015.466688 |
| Entropy | 3.041791D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2015.465744 |
| Standard InChI Key | InChIKey=LOMOHBVYZRVFEE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN(C(=O)[C]1[CH][CH][N]N1C(C)C)C2=N[C]3[C](C)[C](Cl)[CH][CH][C]3S2 |
| SMILES | CC[NH](CCN(C(=O)[C]1[CH][CH][N][N]1C(C)C)C1=N[C]2[C]([CH][CH][C]([C]2C)Cl)S1)CC |
| Gibbs energy | -2015.556435 |
| Thermal correction to Energy | 0.551493 |
| Thermal correction to Enthalpy | 0.552437 |
| Thermal correction to Gibbs energy | 0.461745 |
