GENERAL INFO

Title: 000093098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -965.169824273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5214 -0.7809 0.0760 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4946 -79.7734 -95.0545 -2.2199 0.4201 -0.3451

JOB |

Energies

Energy Value Units
SCF Done: -965.169811258 Eh
Zero-point correction 0.182372 Eh
Thermal correction to Energy 0.195891 Eh
Thermal correction to Enthalpy 0.196835 Eh
Thermal correction to Gibbs Free Energy 0.141649 Eh
Sum of electronic and zero-point Energies -964.987440 Eh
Sum of electronic and thermal Energies -964.973921 Eh
Sum of electronic and thermal Enthalpies -964.972977 Eh
Sum of electronic and thermal Free Energies -965.028162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5664 0.6196 0.0061 2.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4436 -79.8431 -95.0615 -1.6875 0.0360 -0.1511

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