GENERAL INFO

Title: 000163804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1160.18236626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 -1.1440 0.0182 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7107 -113.9417 -125.2872 16.0328 0.0963 -0.0597

JOB |

Energies

Energy Value Units
SCF Done: -1160.18236310 Eh
Zero-point correction 0.295208 Eh
Thermal correction to Energy 0.314610 Eh
Thermal correction to Enthalpy 0.315554 Eh
Thermal correction to Gibbs Free Energy 0.246247 Eh
Sum of electronic and zero-point Energies -1159.887155 Eh
Sum of electronic and thermal Energies -1159.867753 Eh
Sum of electronic and thermal Enthalpies -1159.866809 Eh
Sum of electronic and thermal Free Energies -1159.936116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6849 -1.1293 0.0010 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4551 -114.0623 -125.2887 -16.5611 0.0130 0.0017

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