GENERAL INFO

Title: 000103580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -1292.36731342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6305 6.3454 0.7548 6.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6754 -125.2357 -129.2921 -11.6333 9.1322 0.1890

JOB |

Energies

Energy Value Units
SCF Done: -1292.36733702 Eh
Zero-point correction 0.288027 Eh
Thermal correction to Energy 0.309192 Eh
Thermal correction to Enthalpy 0.310136 Eh
Thermal correction to Gibbs Free Energy 0.235490 Eh
Sum of electronic and zero-point Energies -1292.079310 Eh
Sum of electronic and thermal Energies -1292.058145 Eh
Sum of electronic and thermal Enthalpies -1292.057201 Eh
Sum of electronic and thermal Free Energies -1292.131848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6220 5.6155 3.0525 6.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2336 -127.7136 -128.8029 -13.5741 4.2443 1.2054

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