GENERAL INFO

Title: 000093558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 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: -1079.35717415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7394 3.8666 0.0003 6.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5272 -96.5520 -101.2052 -13.4585 -0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1079.35717518 Eh
Zero-point correction 0.200185 Eh
Thermal correction to Energy 0.214097 Eh
Thermal correction to Enthalpy 0.215041 Eh
Thermal correction to Gibbs Free Energy 0.156189 Eh
Sum of electronic and zero-point Energies -1079.156990 Eh
Sum of electronic and thermal Energies -1079.143078 Eh
Sum of electronic and thermal Enthalpies -1079.142134 Eh
Sum of electronic and thermal Free Energies -1079.200987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7221 -3.8876 -0.0003 6.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8677 -97.0972 -101.2052 14.0213 0.0011 0.0000

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