GENERAL INFO

Title: 000270854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4S
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: -1312.18658804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0869 1.7774 0.6422 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6434 -115.9478 -122.0636 -8.9034 -2.4280 2.7386

JOB |

Energies

Energy Value Units
SCF Done: -1312.18661636 Eh
Zero-point correction 0.278192 Eh
Thermal correction to Energy 0.297869 Eh
Thermal correction to Enthalpy 0.298813 Eh
Thermal correction to Gibbs Free Energy 0.228803 Eh
Sum of electronic and zero-point Energies -1311.908424 Eh
Sum of electronic and thermal Energies -1311.888748 Eh
Sum of electronic and thermal Enthalpies -1311.887803 Eh
Sum of electronic and thermal Free Energies -1311.957813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4631 0.9446 -0.9855 2.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4280 -121.3733 -120.9638 8.2482 -4.5493 -2.9968

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