GENERAL INFO

Title: 000012811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 2 S 1
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: -928.803363610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3726 -2.1419 -0.0633 3.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9650 -89.7162 -77.3596 2.6791 6.0956 -3.7726

JOB |

Energies

Energy Value Units
SCF Done: -928.803394881 Eh
Zero-point correction 0.143423 Eh
Thermal correction to Energy 0.155509 Eh
Thermal correction to Enthalpy 0.156453 Eh
Thermal correction to Gibbs Free Energy 0.102441 Eh
Sum of electronic and zero-point Energies -928.659972 Eh
Sum of electronic and thermal Energies -928.647886 Eh
Sum of electronic and thermal Enthalpies -928.646941 Eh
Sum of electronic and thermal Free Energies -928.700954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3718 -2.0928 -0.4659 3.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2187 -91.5599 -77.4897 -4.1025 0.6313 -2.1946

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