GENERAL INFO

Title: 000285178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3S
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: -1121.58427558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2761 4.5828 0.7370 8.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2600 -102.6661 -115.5090 -3.6157 -15.2828 -3.5631

JOB |

Energies

Energy Value Units
SCF Done: -1121.58427113 Eh
Zero-point correction 0.231773 Eh
Thermal correction to Energy 0.249207 Eh
Thermal correction to Enthalpy 0.250151 Eh
Thermal correction to Gibbs Free Energy 0.184051 Eh
Sum of electronic and zero-point Energies -1121.352498 Eh
Sum of electronic and thermal Energies -1121.335064 Eh
Sum of electronic and thermal Enthalpies -1121.334120 Eh
Sum of electronic and thermal Free Energies -1121.400220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5099 3.6745 2.1440 8.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1731 -102.1669 -116.9721 3.6402 -14.7347 0.9223

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