| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(sc1CCCSc2c(nc(nc2O)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| Molar mass | 469.10898 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1661 |
| Number of basis functions | 519 |
| Zero Point Vibrational Energy | 0.454036 |
| InChI | InChI=1/C18H23N5O6S2/c1-8-7-11(15(26)21-9(17(28)29)4-5-12(24)25)31-10(8)3-2-6-30-13-14(19)22-18(20)23-16(13)27/h7,9H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t9-/m0/s1/f/h21,24,27-28H,19-20H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2211.119702 |
| Input SMILES | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1sc(c(c1)C)CCCSc1c(N)nc(nc1O)N |
| Number of orbitals | 519 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C18H23N5O6S2/c1-8-7-11(15(26)21-9(17(28)29)4-5-12(24)25)31-10(8)3-2-6-30-13-14(19)22-18(20)23-16(13)27/h7,9H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t9-/m0/s1 |
| Total Energy | -2211.088565 |
| Entropy | 3.479524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2211.08762 |
| Standard InChI Key | InChIKey=RPXDQPDLDPKBHG-VIFPVBQESA-N |
| Final Isomeric SMILES | Cc1cc(sc1CCCS[C]2[C](N)[N][C](N)[N][C]2O)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | OC(=O)CC[C@@H](C(=O)O)NC(=O)C1=[CH][C](=C(S1)CCCS[C]1[C]([N][C]([N][C]1[NH2])N)O)C |
| Gibbs energy | -2211.191362 |
| Thermal correction to Energy | 0.485173 |
| Thermal correction to Enthalpy | 0.486117 |
| Thermal correction to Gibbs energy | 0.382376 |
