GENERAL INFO

Title: 000121005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -1137.07035990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 2.4256 -0.6453 2.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6376 -98.1933 -115.8590 -2.0300 -10.5701 8.4525

JOB |

Energies

Energy Value Units
SCF Done: -1137.07036231 Eh
Zero-point correction 0.260421 Eh
Thermal correction to Energy 0.277928 Eh
Thermal correction to Enthalpy 0.278872 Eh
Thermal correction to Gibbs Free Energy 0.213059 Eh
Sum of electronic and zero-point Energies -1136.809941 Eh
Sum of electronic and thermal Energies -1136.792435 Eh
Sum of electronic and thermal Enthalpies -1136.791491 Eh
Sum of electronic and thermal Free Energies -1136.857303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2771 2.1098 1.3561 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5354 -95.4484 -119.4024 5.9270 -8.9580 -1.7647

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