| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nnc(s1)/N=C(/c2nnc(s2)CCC(=O)NCc3cccc(c3)OC)\O |
| Molar mass | 418.08818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45888 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.375015 |
| InChI | InChI=1/C17H18N6O3S2/c1-10-20-23-17(27-10)19-15(25)16-22-21-14(28-16)7-6-13(24)18-9-11-4-3-5-12(8-11)26-2/h3-5,8H,6-7,9H2,1-2H3,(H,18,24)(H,19,23,25)/f/h18,25H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2000.092473 |
| Input SMILES | COc1cccc(c1)CNC(=O)CCc1nnc(s1)/C(=N/c1nnc(s1)C)/O |
| Number of orbitals | 464 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C17H18N6O3S2/c1-10-20-23-17(27-10)19-15(25)16-22-21-14(28-16)7-6-13(24)18-9-11-4-3-5-12(8-11)26-2/h3-5,8H,6-7,9H2,1-2H3,(H,18,24)(H,19,23,25) |
| Total Energy | -2000.066339 |
| Entropy | 3.151098D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2000.065395 |
| Standard InChI Key | InChIKey=WRNLKIZSZRWPOT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)CNC(=O)CCc2sc(nn2)C(O)=Nc3sc(C)nn3 |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)CNC(=O)CCC1=[N][N]=C(S1)/C(=N/c1nnc(s1)C)/O |
| Gibbs energy | -2000.159345 |
| Thermal correction to Energy | 0.401149 |
| Thermal correction to Enthalpy | 0.402093 |
| Thermal correction to Gibbs energy | 0.308143 |
