GENERAL INFO

Title: 000064312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 3 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: -1545.13835930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0843 -2.8189 -0.5989 5.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7337 -116.6618 -125.3312 7.2077 0.5845 -8.0835

JOB |

Energies

Energy Value Units
SCF Done: -1545.13826547 Eh
Zero-point correction 0.320463 Eh
Thermal correction to Energy 0.338731 Eh
Thermal correction to Enthalpy 0.339676 Eh
Thermal correction to Gibbs Free Energy 0.273079 Eh
Sum of electronic and zero-point Energies -1544.817803 Eh
Sum of electronic and thermal Energies -1544.799534 Eh
Sum of electronic and thermal Enthalpies -1544.798590 Eh
Sum of electronic and thermal Free Energies -1544.865186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1755 2.5213 -0.9995 5.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9042 -113.7344 -127.3611 4.4790 -1.7485 6.6407

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