| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)Nc1nccs1)Sc2nnc(n2CC=C)CCC(=O)Nc3ccccc3Cl |
| Molar mass | 490.10125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.79386 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.459744 |
| InChI | InChI=1/C21H23ClN6O2S2/c1-3-12-28-17(9-10-18(29)24-15-8-6-5-7-14(15)22)26-27-21(28)32-16(4-2)19(30)25-20-23-11-13-31-20/h3,5-8,11,13,16H,1,4,9-10,12H2,2H3,(H,24,29)(H,23,25,30)/t16-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2539.086667 |
| Input SMILES | C=CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1S[C@H](C(=O)Nc1nccs1)CC |
| Number of orbitals | 538 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H23ClN6O2S2/c1-3-12-28-17(9-10-18(29)24-15-8-6-5-7-14(15)22)26-27-21(28)32-16(4-2)19(30)25-20-23-11-13-31-20/h3,5-8,11,13,16H,1,4,9-10,12H2,2H3,(H,24,29)(H,23,25,30)/t16-/m0/s1 |
| Total Energy | -2539.056624 |
| Entropy | 3.376052D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2539.05568 |
| Standard InChI Key | InChIKey=GDUWYQOIONVGNG-INIZCTEOSA-N |
| Final Isomeric SMILES | CC[C@H](S[C]1[N][N][C](CCC(=O)N[C]2[CH][CH][CH][CH][C]2Cl)N1CC=C)C(=O)Nc3sccn3 |
| SMILES | C=CCN1[C]([N][N][C]1CCC(=O)N[C]1[CH][CH][CH][CH][C]1Cl)S[C@H](C(=O)N[C]1SC=[CH][N]=1)CC |
| Gibbs energy | -2539.156337 |
| Thermal correction to Energy | 0.489787 |
| Thermal correction to Enthalpy | 0.490731 |
| Thermal correction to Gibbs energy | 0.390074 |
