GENERAL INFO

Title: 000220732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2S
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: -1004.93334680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3806 -1.6751 -1.1848 2.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2460 -77.8473 -95.2507 -3.4960 -1.3002 1.2628

JOB |

Energies

Energy Value Units
SCF Done: -1004.93336045 Eh
Zero-point correction 0.157645 Eh
Thermal correction to Energy 0.169896 Eh
Thermal correction to Enthalpy 0.170841 Eh
Thermal correction to Gibbs Free Energy 0.117725 Eh
Sum of electronic and zero-point Energies -1004.775715 Eh
Sum of electronic and thermal Energies -1004.763464 Eh
Sum of electronic and thermal Enthalpies -1004.762520 Eh
Sum of electronic and thermal Free Energies -1004.815635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 -1.6940 -1.2163 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9957 -78.6021 -95.1993 -3.4169 -1.2874 1.4659

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