| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)c2nc(c(s2)C(=O)NCCCN3C(=O)C4(CCCC4)NC3=O)C |
| Molar mass | 416.15183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00827 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.461656 |
| InChI | InChI=1/C20H24N4O4S/c1-12-6-7-14(28-12)17-22-13(2)15(29-17)16(25)21-10-5-11-24-18(26)20(23-19(24)27)8-3-4-9-20/h6-7H,3-5,8-11H2,1-2H3,(H,21,25)(H,23,27)/f/h21,23H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1685.707761 |
| Input SMILES | Cc1ccc(o1)c1sc(c(n1)C)C(=O)NCCCN1C(=O)NC2(C1=O)CCCC2 |
| Number of orbitals | 487 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C20H24N4O4S/c1-12-6-7-14(28-12)17-22-13(2)15(29-17)16(25)21-10-5-11-24-18(26)20(23-19(24)27)8-3-4-9-20/h6-7H,3-5,8-11H2,1-2H3,(H,21,25)(H,23,27) |
| Total Energy | -1685.680822 |
| Entropy | 3.085293D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1685.679878 |
| Standard InChI Key | InChIKey=RBZBRUSLLPBMDP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(S[C]([N]1)c2oc(C)cc2)C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O |
| SMILES | CC1=[CH][CH]=C(O1)[C]1[N][C](=C(S1)C(=O)NCCCN1C(=O)NC2(C1=O)CCCC2)C |
| Gibbs energy | -1685.771866 |
| Thermal correction to Energy | 0.488595 |
| Thermal correction to Enthalpy | 0.48954 |
| Thermal correction to Gibbs energy | 0.397551 |
