GENERAL INFO

Title: 000298439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO4S
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: -1027.26254316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8984 0.7950 1.7697 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1043 -85.8725 -94.7471 -1.2755 8.9450 -5.3901

JOB |

Energies

Energy Value Units
SCF Done: -1027.26253365 Eh
Zero-point correction 0.201476 Eh
Thermal correction to Energy 0.216557 Eh
Thermal correction to Enthalpy 0.217501 Eh
Thermal correction to Gibbs Free Energy 0.157599 Eh
Sum of electronic and zero-point Energies -1027.061057 Eh
Sum of electronic and thermal Energies -1027.045977 Eh
Sum of electronic and thermal Enthalpies -1027.045032 Eh
Sum of electronic and thermal Free Energies -1027.104935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0439 -0.2445 1.7695 2.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0009 -85.5418 -94.5040 4.9139 -9.2239 2.5884

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