GENERAL INFO

Title: 000096609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -1038.24542193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7979 0.5224 -0.0026 5.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7280 -94.6046 -89.4619 4.8461 -0.0036 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1038.24541063 Eh
Zero-point correction 0.158568 Eh
Thermal correction to Energy 0.171510 Eh
Thermal correction to Enthalpy 0.172454 Eh
Thermal correction to Gibbs Free Energy 0.117827 Eh
Sum of electronic and zero-point Energies -1038.086843 Eh
Sum of electronic and thermal Energies -1038.073901 Eh
Sum of electronic and thermal Enthalpies -1038.072957 Eh
Sum of electronic and thermal Free Energies -1038.127584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7850 -0.6497 -0.0002 5.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1729 -94.3143 -89.4619 5.0830 -0.0017 -0.0008

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