| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(=O)c2ccccc2nc1SCc3nc4ccccc4c(n3)N |
| Molar mass | 391.14668 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42106 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.423064 |
| InChI | InChI=1/C21H21N5OS/c1-2-3-12-26-20(27)15-9-5-7-11-17(15)24-21(26)28-13-18-23-16-10-6-4-8-14(16)19(22)25-18/h4-11H,2-3,12-13H2,1H3,(H2,22,23,25)/f/h22H2 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1551.733814 |
| Input SMILES | CCCCn1c(SCc2nc(N)c3c(n2)cccc3)nc2c(c1=O)cccc2 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H21N5OS/c1-2-3-12-26-20(27)15-9-5-7-11-17(15)24-21(26)28-13-18-23-16-10-6-4-8-14(16)19(22)25-18/h4-11H,2-3,12-13H2,1H3,(H2,22,23,25) |
| Total Energy | -1551.710615 |
| Entropy | 2.727553D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1551.709671 |
| Standard InChI Key | InChIKey=BVODUXOOQLAUTH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C]2[CH][CH][CH][CH][C]2N=C1SC[C]3[N][C](N)[C]4C=C[CH][CH][C]4[N]3 |
| SMILES | CCCCN1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)SC[C]1[N][C]([C]2[C]([N]1)[CH][CH][CH]=[CH]2)N |
| Gibbs energy | -1551.790993 |
| Thermal correction to Energy | 0.446263 |
| Thermal correction to Enthalpy | 0.447207 |
| Thermal correction to Gibbs energy | 0.365886 |
