GENERAL INFO

Title: 000178478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104584
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: -1119.82015759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0048 -1.7446 0.0007 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1716 -99.1852 -115.3341 8.8999 0.0014 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1119.82017362 Eh
Zero-point correction 0.246924 Eh
Thermal correction to Energy 0.263930 Eh
Thermal correction to Enthalpy 0.264874 Eh
Thermal correction to Gibbs Free Energy 0.201286 Eh
Sum of electronic and zero-point Energies -1119.573250 Eh
Sum of electronic and thermal Energies -1119.556244 Eh
Sum of electronic and thermal Enthalpies -1119.555300 Eh
Sum of electronic and thermal Free Energies -1119.618888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9199 1.8375 0.0007 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3447 -98.0746 -115.3350 8.4090 -0.0011 -0.0016

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