GENERAL INFO

Title: 000220172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2OS
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: -929.788089301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3588 4.5693 2.1160 5.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1629 -93.9557 -75.3738 10.3543 8.8125 -3.5102

JOB |

Energies

Energy Value Units
SCF Done: -929.788059509 Eh
Zero-point correction 0.154086 Eh
Thermal correction to Energy 0.165396 Eh
Thermal correction to Enthalpy 0.166340 Eh
Thermal correction to Gibbs Free Energy 0.115098 Eh
Sum of electronic and zero-point Energies -929.633974 Eh
Sum of electronic and thermal Energies -929.622664 Eh
Sum of electronic and thermal Enthalpies -929.621719 Eh
Sum of electronic and thermal Free Energies -929.672961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6502 -4.9469 0.0955 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5293 -96.3113 -75.7239 9.5811 -4.4605 -4.9272

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