GENERAL INFO

Title: 000267919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1189.49079953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2098 -3.5496 -0.2697 3.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9780 -104.3407 -104.2589 11.2887 3.8561 -1.8176

JOB |

Energies

Energy Value Units
SCF Done: -1189.49076860 Eh
Zero-point correction 0.185537 Eh
Thermal correction to Energy 0.201125 Eh
Thermal correction to Enthalpy 0.202069 Eh
Thermal correction to Gibbs Free Energy 0.141409 Eh
Sum of electronic and zero-point Energies -1189.305232 Eh
Sum of electronic and thermal Energies -1189.289643 Eh
Sum of electronic and thermal Enthalpies -1189.288699 Eh
Sum of electronic and thermal Free Energies -1189.349360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1708 1.1823 -3.3602 3.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4942 -103.8367 -106.0170 -7.0559 8.2691 1.4922

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