GENERAL INFO

Title: 000168481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103080
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: -758.196681481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9822 -3.7859 1.3871 4.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7585 -54.5318 -53.0995 0.3748 3.1425 0.3651

JOB |

Energies

Energy Value Units
SCF Done: -758.196683930 Eh
Zero-point correction 0.100417 Eh
Thermal correction to Energy 0.110365 Eh
Thermal correction to Enthalpy 0.111309 Eh
Thermal correction to Gibbs Free Energy 0.064594 Eh
Sum of electronic and zero-point Energies -758.096267 Eh
Sum of electronic and thermal Energies -758.086319 Eh
Sum of electronic and thermal Enthalpies -758.085375 Eh
Sum of electronic and thermal Free Energies -758.132089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 -3.7345 -1.5813 4.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8910 -54.0711 -53.0988 -0.1884 3.3883 -0.3995

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