GENERAL INFO

Title: 000066855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 3 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: -1384.36508846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1354 -4.2919 2.5407 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4124 -141.5585 -141.2423 -26.5434 -5.5594 0.2401

JOB |

Energies

Energy Value Units
SCF Done: -1384.36510313 Eh
Zero-point correction 0.284840 Eh
Thermal correction to Energy 0.307679 Eh
Thermal correction to Enthalpy 0.308623 Eh
Thermal correction to Gibbs Free Energy 0.229290 Eh
Sum of electronic and zero-point Energies -1384.080263 Eh
Sum of electronic and thermal Energies -1384.057424 Eh
Sum of electronic and thermal Enthalpies -1384.056480 Eh
Sum of electronic and thermal Free Energies -1384.135813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4864 -4.0620 -4.7531 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5755 -146.4400 -138.8645 20.6193 -12.1002 -6.9557

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