GENERAL INFO

Title: 000195831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 6 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: -1442.92886074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2182 -2.9936 1.3612 3.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0137 -135.1301 -127.7328 -4.6989 -6.4522 -9.2056

JOB |

Energies

Energy Value Units
SCF Done: -1442.92887400 Eh
Zero-point correction 0.308984 Eh
Thermal correction to Energy 0.333718 Eh
Thermal correction to Enthalpy 0.334662 Eh
Thermal correction to Gibbs Free Energy 0.248295 Eh
Sum of electronic and zero-point Energies -1442.619890 Eh
Sum of electronic and thermal Energies -1442.595156 Eh
Sum of electronic and thermal Enthalpies -1442.594212 Eh
Sum of electronic and thermal Free Energies -1442.680579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1624 3.3034 -0.1806 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7145 -128.1441 -137.6459 -1.1758 8.8757 9.5227

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