GENERAL INFO

Title: 000116790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -982.723337782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2491 6.8412 0.0023 7.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5272 -89.0948 -91.8201 -17.9149 -0.0089 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -982.723349174 Eh
Zero-point correction 0.137743 Eh
Thermal correction to Energy 0.148865 Eh
Thermal correction to Enthalpy 0.149810 Eh
Thermal correction to Gibbs Free Energy 0.100847 Eh
Sum of electronic and zero-point Energies -982.585606 Eh
Sum of electronic and thermal Energies -982.574484 Eh
Sum of electronic and thermal Enthalpies -982.573540 Eh
Sum of electronic and thermal Free Energies -982.622502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4327 6.7508 -0.0010 7.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3312 -85.6546 -91.8202 -16.6344 -0.0049 0.0026

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