GENERAL INFO

Title: 000178481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1119.81740229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9477 -1.4075 -0.0005 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5596 -101.1973 -115.3605 10.5163 0.0022 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1119.81739540 Eh
Zero-point correction 0.247278 Eh
Thermal correction to Energy 0.264154 Eh
Thermal correction to Enthalpy 0.265098 Eh
Thermal correction to Gibbs Free Energy 0.201593 Eh
Sum of electronic and zero-point Energies -1119.570118 Eh
Sum of electronic and thermal Energies -1119.553241 Eh
Sum of electronic and thermal Enthalpies -1119.552297 Eh
Sum of electronic and thermal Free Energies -1119.615802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8664 1.5669 -0.0005 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6978 -99.6299 -115.3605 10.4810 -0.0021 -0.0010

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