GENERAL INFO

Title: 000240910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3S
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: -965.716663580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1828 1.5303 -3.8542 7.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9772 -81.3108 -76.1902 0.5506 -10.6127 -1.4511

JOB |

Energies

Energy Value Units
SCF Done: -965.716679809 Eh
Zero-point correction 0.137210 Eh
Thermal correction to Energy 0.151080 Eh
Thermal correction to Enthalpy 0.152025 Eh
Thermal correction to Gibbs Free Energy 0.095753 Eh
Sum of electronic and zero-point Energies -965.579470 Eh
Sum of electronic and thermal Energies -965.565599 Eh
Sum of electronic and thermal Enthalpies -965.564655 Eh
Sum of electronic and thermal Free Energies -965.620927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7208 -3.9972 -2.5911 7.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1681 -78.5607 -81.3410 3.4148 7.8040 1.2131

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