GENERAL INFO

Title: 000013827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2 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: -760.546251060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7108 -2.1279 -1.5415 3.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7951 -49.7674 -57.4708 -2.4186 -6.8762 -3.9026

JOB |

Energies

Energy Value Units
SCF Done: -760.546217419 Eh
Zero-point correction 0.131510 Eh
Thermal correction to Energy 0.141575 Eh
Thermal correction to Enthalpy 0.142520 Eh
Thermal correction to Gibbs Free Energy 0.095368 Eh
Sum of electronic and zero-point Energies -760.414707 Eh
Sum of electronic and thermal Energies -760.404642 Eh
Sum of electronic and thermal Enthalpies -760.403698 Eh
Sum of electronic and thermal Free Energies -760.450849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0356 -1.8733 1.4761 3.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9319 -48.6335 -57.3587 0.6588 -7.3004 2.7285

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