GENERAL INFO

Title: 000085723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 O 1 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: -741.827397909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4186 -2.0605 -2.2358 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9680 -51.1919 -57.8943 -4.0821 4.4571 -5.2032

JOB |

Energies

Energy Value Units
SCF Done: -741.827393641 Eh
Zero-point correction 0.167714 Eh
Thermal correction to Energy 0.178986 Eh
Thermal correction to Enthalpy 0.179930 Eh
Thermal correction to Gibbs Free Energy 0.129980 Eh
Sum of electronic and zero-point Energies -741.659680 Eh
Sum of electronic and thermal Energies -741.648408 Eh
Sum of electronic and thermal Enthalpies -741.647464 Eh
Sum of electronic and thermal Free Energies -741.697414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4724 -2.0009 2.2553 3.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9974 -51.1798 -57.6711 4.6790 3.7623 5.2819

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