GENERAL INFO

Title: 000256292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O4S
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: -1197.86883526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7353 -2.4573 3.8456 6.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0961 -103.2286 -127.7646 -10.5393 -17.2090 -8.4325

JOB |

Energies

Energy Value Units
SCF Done: -1197.86877522 Eh
Zero-point correction 0.258123 Eh
Thermal correction to Energy 0.276798 Eh
Thermal correction to Enthalpy 0.277743 Eh
Thermal correction to Gibbs Free Energy 0.210802 Eh
Sum of electronic and zero-point Energies -1197.610652 Eh
Sum of electronic and thermal Energies -1197.591977 Eh
Sum of electronic and thermal Enthalpies -1197.591033 Eh
Sum of electronic and thermal Free Energies -1197.657973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8547 -0.5026 -4.4070 6.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6590 -107.9132 -120.2402 19.1999 -13.4708 13.5391

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