GENERAL INFO

Title: 000216901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2OS
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: -852.410820515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8967 -4.7076 0.0021 5.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8215 -68.4386 -76.2272 8.2570 0.0019 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -852.410828858 Eh
Zero-point correction 0.118539 Eh
Thermal correction to Energy 0.128301 Eh
Thermal correction to Enthalpy 0.129245 Eh
Thermal correction to Gibbs Free Energy 0.082651 Eh
Sum of electronic and zero-point Energies -852.292290 Eh
Sum of electronic and thermal Energies -852.282528 Eh
Sum of electronic and thermal Enthalpies -852.281584 Eh
Sum of electronic and thermal Free Energies -852.328177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2197 4.5644 0.0004 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1983 -68.5551 -76.2271 -7.2387 -0.0036 0.0023

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