GENERAL INFO

Title: 000078363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 O 3 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: -758.207063768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2680 -4.5484 0.8352 4.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5657 -51.3366 -51.3528 0.0041 4.6537 -5.8933

JOB |

Energies

Energy Value Units
SCF Done: -758.207008709 Eh
Zero-point correction 0.096582 Eh
Thermal correction to Energy 0.106427 Eh
Thermal correction to Enthalpy 0.107371 Eh
Thermal correction to Gibbs Free Energy 0.061271 Eh
Sum of electronic and zero-point Energies -758.110426 Eh
Sum of electronic and thermal Energies -758.100581 Eh
Sum of electronic and thermal Enthalpies -758.099637 Eh
Sum of electronic and thermal Free Energies -758.145738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1856 -2.7468 -3.5364 4.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8669 -54.9452 -48.0913 -5.7784 2.8589 0.0993

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