| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2c(c(c(s2)C)C)C(=O)[O-])C)/C=N/NC(=O)N |
| Molar mass | 333.10214 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92419 |
| Number of basis functions | 383 |
| Zero Point Vibrational Energy | 0.332217 |
| InChI | InChI=1/C15H17N4O3S/c1-7-5-11(6-17-18-15(16)22)9(3)19(7)13-12(14(20)21)8(2)10(4)23-13/h5-6H,1-4H3,(H3,16,18,22)/b17-6+/f/h18H,16H2 |
| Number of occupied orbitals | 88 |
| Energy at 0K | -1417.509743 |
| Input SMILES | NC(=O)N/N=C/c1cc(n(c1C)c1sc(c(c1C(=O)[O-])C)C)C |
| Number of orbitals | 383 |
| Number of virtual orbitals | 295 |
| Standard InChI | InChI=1S/C15H17N4O3S/c1-7-5-11(6-17-18-15(16)22)9(3)19(7)13-12(14(20)21)8(2)10(4)23-13/h5-6H,1-4H3,(H3,16,18,22)/b17-6+ |
| Total Energy | -1417.486521 |
| Entropy | 2.665269D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1417.485577 |
| Standard InChI Key | InChIKey=XIPHKPPUXZCVDG-UBKPWBPPSA-N |
| Final Isomeric SMILES | C[C]1[C](/C=N/NC(N)=O)C=C(C)N1c2sc(C)c(C)c2C([O])=O |
| SMILES | NC(=O)N/N=C/[C]1[CH]=C(N([C]1C)C1=[C]([C](=C(S1)C)C)[C]([O])=O)C |
| Gibbs energy | -1417.565042 |
| Thermal correction to Energy | 0.355439 |
| Thermal correction to Enthalpy | 0.356383 |
| Thermal correction to Gibbs energy | 0.276919 |
