GENERAL INFO

Title: 000125979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -1221.09420403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0593 -1.5137 -2.5069 3.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8893 -117.0416 -118.1223 2.4763 9.3692 -1.4753

JOB |

Energies

Energy Value Units
SCF Done: -1221.09422465 Eh
Zero-point correction 0.295291 Eh
Thermal correction to Energy 0.316140 Eh
Thermal correction to Enthalpy 0.317084 Eh
Thermal correction to Gibbs Free Energy 0.243404 Eh
Sum of electronic and zero-point Energies -1220.798934 Eh
Sum of electronic and thermal Energies -1220.778085 Eh
Sum of electronic and thermal Enthalpies -1220.777141 Eh
Sum of electronic and thermal Free Energies -1220.850821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 -1.3516 -2.6606 3.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0813 -116.7900 -120.1602 1.3293 8.4367 -1.5994

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