GENERAL INFO

Title: 000268677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164226
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: -1027.42041325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0785 -2.7744 1.6929 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9394 -86.6400 -85.3491 -1.0708 -1.0234 0.7841

JOB |

Energies

Energy Value Units
SCF Done: -1027.42042047 Eh
Zero-point correction 0.203349 Eh
Thermal correction to Energy 0.219234 Eh
Thermal correction to Enthalpy 0.220178 Eh
Thermal correction to Gibbs Free Energy 0.155984 Eh
Sum of electronic and zero-point Energies -1027.217071 Eh
Sum of electronic and thermal Energies -1027.201186 Eh
Sum of electronic and thermal Enthalpies -1027.200242 Eh
Sum of electronic and thermal Free Energies -1027.264437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3118 -1.6475 2.4265 5.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9938 -84.8784 -86.3147 -0.9478 -2.3187 0.3563

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