GENERAL INFO

Title: 000052200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 3 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: -1122.96917647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 2.6895 0.4129 2.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1759 -105.3113 -111.3733 4.4474 -5.5408 -4.3119

JOB |

Energies

Energy Value Units
SCF Done: -1122.96908832 Eh
Zero-point correction 0.255646 Eh
Thermal correction to Energy 0.273523 Eh
Thermal correction to Enthalpy 0.274467 Eh
Thermal correction to Gibbs Free Energy 0.208759 Eh
Sum of electronic and zero-point Energies -1122.713443 Eh
Sum of electronic and thermal Energies -1122.695566 Eh
Sum of electronic and thermal Enthalpies -1122.694621 Eh
Sum of electronic and thermal Free Energies -1122.760330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5839 2.0551 -1.7649 2.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4341 -103.1682 -113.1299 -7.3150 -1.5233 -1.3402

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