GENERAL INFO

Title: 000148639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1256.34522876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4334 2.2354 -6.0178 6.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3944 -91.3562 -94.8572 -0.2205 3.0715 5.6452

JOB |

Energies

Energy Value Units
SCF Done: -1256.34510378 Eh
Zero-point correction 0.225803 Eh
Thermal correction to Energy 0.242475 Eh
Thermal correction to Enthalpy 0.243420 Eh
Thermal correction to Gibbs Free Energy 0.181600 Eh
Sum of electronic and zero-point Energies -1256.119301 Eh
Sum of electronic and thermal Energies -1256.102628 Eh
Sum of electronic and thermal Enthalpies -1256.101684 Eh
Sum of electronic and thermal Free Energies -1256.163504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6898 1.3170 -6.2601 6.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3249 -87.4261 -97.7267 0.2036 -2.6728 -0.8863

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