GENERAL INFO

Title: 000067001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 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: -1404.12649463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5395 -3.2975 -6.5716 7.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8299 -125.4426 -139.1243 -20.9295 2.2752 12.2877

JOB |

Energies

Energy Value Units
SCF Done: -1404.12647180 Eh
Zero-point correction 0.273703 Eh
Thermal correction to Energy 0.294202 Eh
Thermal correction to Enthalpy 0.295146 Eh
Thermal correction to Gibbs Free Energy 0.224316 Eh
Sum of electronic and zero-point Energies -1403.852769 Eh
Sum of electronic and thermal Energies -1403.832269 Eh
Sum of electronic and thermal Enthalpies -1403.831325 Eh
Sum of electronic and thermal Free Energies -1403.902156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4487 -2.6063 -6.6057 7.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7942 -117.0547 -137.9932 -12.6018 4.5033 11.5161

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