GENERAL INFO

Title: 000250740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2S
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: -1155.94722744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5587 2.8576 2.4185 7.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5303 -102.0341 -112.3680 14.0373 -5.3978 10.2692

JOB |

Energies

Energy Value Units
SCF Done: -1155.94725594 Eh
Zero-point correction 0.238991 Eh
Thermal correction to Energy 0.257560 Eh
Thermal correction to Enthalpy 0.258504 Eh
Thermal correction to Gibbs Free Energy 0.190545 Eh
Sum of electronic and zero-point Energies -1155.708265 Eh
Sum of electronic and thermal Energies -1155.689696 Eh
Sum of electronic and thermal Enthalpies -1155.688752 Eh
Sum of electronic and thermal Free Energies -1155.756711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1975 -3.4846 -2.5472 7.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2252 -99.6417 -113.9942 -11.2493 7.1983 9.4212

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