GENERAL INFO

Title: 000050598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 1 S 2
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: -1294.48893951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8995 -3.1163 2.7613 4.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6108 -95.3618 -101.8404 1.3960 -4.5884 1.9575

JOB |

Energies

Energy Value Units
SCF Done: -1294.48890450 Eh
Zero-point correction 0.236086 Eh
Thermal correction to Energy 0.252475 Eh
Thermal correction to Enthalpy 0.253420 Eh
Thermal correction to Gibbs Free Energy 0.190546 Eh
Sum of electronic and zero-point Energies -1294.252818 Eh
Sum of electronic and thermal Energies -1294.236429 Eh
Sum of electronic and thermal Enthalpies -1294.235485 Eh
Sum of electronic and thermal Free Energies -1294.298358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1989 3.9851 0.4751 4.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0595 -98.3835 -97.7490 5.8036 2.5248 -2.9167

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