GENERAL INFO

Title: 000081421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 4 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: -1221.06854090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9963 6.6014 -3.5265 9.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7609 -110.9425 -123.5786 10.0127 11.3820 7.9181

JOB |

Energies

Energy Value Units
SCF Done: -1221.06846533 Eh
Zero-point correction 0.295625 Eh
Thermal correction to Energy 0.316824 Eh
Thermal correction to Enthalpy 0.317768 Eh
Thermal correction to Gibbs Free Energy 0.241879 Eh
Sum of electronic and zero-point Energies -1220.772841 Eh
Sum of electronic and thermal Energies -1220.751641 Eh
Sum of electronic and thermal Enthalpies -1220.750697 Eh
Sum of electronic and thermal Free Energies -1220.826587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6902 6.5826 -4.0330 9.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9093 -110.6590 -125.2429 10.5066 11.3263 5.0399

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